(3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate

C12H11BrO3 — CID 100986278

IUPAC(3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate
SMILESCC(Br)C(=O)OC1Cc2ccccc2C1=O
InChIInChI=1S/C12H11BrO3/c1-7(13)12(15)16-10-6-8-4-2-3-5-9(8)11(10)14/h2-5,7,10H,6H2,1H3
InChIKeyYWTYGWZZQOHCBC-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.12
Rot. Bonds2

About (3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate

(3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate (PubChem CID 100986278) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is (3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate.

Molecular Properties

Compound Name(3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate
PubChem CID100986278
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name(3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate
SMILESCC(Br)C(=O)OC1Cc2ccccc2C1=O
InChIInChI=1S/C12H11BrO3/c1-7(13)12(15)16-10-6-8-4-2-3-5-9(8)11(10)14/h2-5,7,10H,6H2,1H3
InChIKeyYWTYGWZZQOHCBC-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate?
The IUPAC name of (3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate (CID 100986278) is (3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate.
What is the SMILES notation for (3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate?
The canonical SMILES for (3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate is CC(Br)C(=O)OC1Cc2ccccc2C1=O.
What is the InChIKey of (3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate?
The InChIKey is YWTYGWZZQOHCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-7(13)12(15)16-10-6-8-4-2-3-5-9(8)11(10)14/h2-5,7,10H,6H2,1H3.
What are the key properties of (3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate?
(3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate has a molecular weight of 283.12 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate is sourced from PubChem (CID 100986278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).